Crystallization (Comment) | Organism |
---|---|
SARS-CoV 3CLpro bound with an inhibitor ML300 analogue, X-ray structure determination and analysis | Severe acute respiratory syndrome-related coronavirus |
Inhibitors | Comment | Organism | Structure |
---|---|---|---|
(2E)-N-[2-[4-(dimethylamino)butyl]phenyl]-3-phenylprop-2-enamide | - |
Severe acute respiratory syndrome-related coronavirus | |
2-(1H-benzotriazol-1-yl)-N-(biphenyl-4-yl)-N-(thiophen-3-ylmethyl)acetamide | - |
Severe acute respiratory syndrome-related coronavirus | |
2-(1H-benzotriazol-1-yl)-N-[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]-N-[4-[(methylsulfonyl)amino]phenyl]acetamide | - |
Severe acute respiratory syndrome-related coronavirus | |
2-(1H-benzotriazol-1-yl)-N-[4-(benzylamino)phenyl]-N-(thiophen-3-ylmethyl)acetamide | - |
Severe acute respiratory syndrome-related coronavirus | |
2-(1H-benzotriazol-1-yl)-N-[4-(methylamino)phenyl]-N-(thiophen-3-ylmethyl)acetamide | - |
Severe acute respiratory syndrome-related coronavirus | |
2-(1H-benzotriazol-1-yl)-N-[4-(pyridin-3-yl)phenyl]-N-(thiophen-3-ylmethyl)acetamide | - |
Severe acute respiratory syndrome-related coronavirus | |
2-(1H-benzotriazol-1-yl)-N-[4-(pyridin-4-yl)phenyl]-N-(thiophen-3-ylmethyl)acetamide | - |
Severe acute respiratory syndrome-related coronavirus | |
2-(5-bromopyridin-3-yl)-1-[5-(4-chlorophenyl)furan-2-yl]ethanone | - |
Severe acute respiratory syndrome-related coronavirus | |
2-methylpropyl (4-[(1H-benzotriazol-1-ylacetyl)[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]amino]phenyl)carbamate | - |
Severe acute respiratory syndrome-related coronavirus | |
2-methylpropyl [4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl]carbamate | - |
Severe acute respiratory syndrome-related coronavirus | |
4-[(1H-benzotriazol-1-yloxy)carbonyl]-N,N-diethylaniline | - |
Severe acute respiratory syndrome-related coronavirus | |
5-bromopyridin-3-yl thiophene-2-carboxylate | - |
Severe acute respiratory syndrome-related coronavirus | |
5-chloropyridin-3-yl 1H-indole-4-carboxylate | - |
Severe acute respiratory syndrome-related coronavirus | |
ML300 | enzyme bound with a ML300 analogue highlights a unique induced-fit reorganization of the S2-S4 binding pockets leading to the first submicromolar non-covalent 3CLpro inhibitors retaining a single amide bond | Severe acute respiratory syndrome-related coronavirus | |
additional information | efforts to develop potent, non-covalent SARS-3CLpro inhibitors based upon a second chemical class of triazoles from our MLPCN screening campaign, detection of (benzo[1,2,3]triazol-1-yl)-N-(benzyl)acetamidophenyl carboxamides as enzyme inhibitors, noncovalent nanomolar inhibitors with an induced-fit binding, mechanism of action, overview. No inhibition by N-(4-[(1H-benzotriazol-1-ylacetyl)[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]amino]phenyl)benzamide, 2-methylpropyl (4-[(1H-benzotriazol-1-ylacetyl)[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]amino]phenyl)carbamate, N-[4-(acetylamino)phenyl]-2-(1H-benzimidazol-1-yl)-N-[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]acetamide, N-[4-(acetylamino)phenyl]-N-[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]-2-(2-methyl-1H-benzimidazol-1-yl)acetamide, N-[4-(acetylamino)phenyl]-N-[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]-2-(2-methyl-1H-imidazol-1-yl)acetamide, N-[4-(acetylamino)phenyl]-N-[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]-2-(1H-1,2,3-triazol-1-yl)acetamide, and N-[4-(acetylamino)phenyl]-N-[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]-2-[4-(trimethylsilyl)-1H-1,2,3-triazol-1-yl]acetamide | Severe acute respiratory syndrome-related coronavirus | |
N-(4-aminophenyl)-2-(1H-benzotriazol-1-yl)-N-[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]acetamide | - |
Severe acute respiratory syndrome-related coronavirus | |
N-(4-[(1H-benzotriazol-1-ylacetyl)[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]amino]phenyl)-1,2-oxazole-5-carboxamide | - |
Severe acute respiratory syndrome-related coronavirus | |
N-(4-[(1H-benzotriazol-1-ylacetyl)[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]amino]phenyl)-2,2-dimethylpropanamide | - |
Severe acute respiratory syndrome-related coronavirus | |
N-(4-[(1H-benzotriazol-1-ylacetyl)[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]amino]phenyl)-2-methylpropanamide | - |
Severe acute respiratory syndrome-related coronavirus | |
N-(4-[(1H-benzotriazol-1-ylacetyl)[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]amino]phenyl)benzamide | - |
Severe acute respiratory syndrome-related coronavirus | |
N-(4-[(1H-benzotriazol-1-ylacetyl)[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]amino]phenyl)cyclobutanecarboxamide | - |
Severe acute respiratory syndrome-related coronavirus | |
N-(4-[(1H-benzotriazol-1-ylacetyl)[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]amino]phenyl)cyclohexanecarboxamide | - |
Severe acute respiratory syndrome-related coronavirus | |
N-(4-[(1H-benzotriazol-1-ylacetyl)[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]amino]phenyl)cyclopropanecarboxamide | - |
Severe acute respiratory syndrome-related coronavirus | |
N-(4-[(1H-benzotriazol-1-ylacetyl)[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]amino]phenyl)propanamide | - |
Severe acute respiratory syndrome-related coronavirus | |
N-(4-[(1H-benzotriazol-1-ylacetyl)[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]amino]phenyl)thiophene-2-carboxamide | - |
Severe acute respiratory syndrome-related coronavirus | |
N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide | - |
Severe acute respiratory syndrome-related coronavirus | |
N-[4-(2-acetylpyridin-3-yl)phenyl]-2-(1H-benzotriazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide | - |
Severe acute respiratory syndrome-related coronavirus | |
N-[4-(2-acetylpyrimidin-5-yl)phenyl]-2-(1H-benzotriazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide | - |
Severe acute respiratory syndrome-related coronavirus | |
N-[4-(acetylamino)phenyl]-2-(1H-benzimidazol-1-yl)-N-[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]acetamide | - |
Severe acute respiratory syndrome-related coronavirus | |
N-[4-(acetylamino)phenyl]-2-(1H-benzotriazol-1-yl)-N-[(1R)-2-[(2-methylbutan-2-yl)amino]-1-(1-methyl-1H-pyrrol-3-yl)-2-oxoethyl]acetamide | - |
Severe acute respiratory syndrome-related coronavirus | |
N-[4-(acetylamino)phenyl]-2-(1H-benzotriazol-1-yl)-N-[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]acetamide | - |
Severe acute respiratory syndrome-related coronavirus | |
N-[4-(acetylamino)phenyl]-N-[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]-2-(1H-1,2,3-triazol-1-yl)acetamide | - |
Severe acute respiratory syndrome-related coronavirus | |
N-[4-(acetylamino)phenyl]-N-[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]-2-(2-methyl-1H-benzimidazol-1-yl)acetamide | - |
Severe acute respiratory syndrome-related coronavirus | |
N-[4-(acetylamino)phenyl]-N-[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]-2-(2-methyl-1H-imidazol-1-yl)acetamide | - |
Severe acute respiratory syndrome-related coronavirus | |
N-[4-(acetylamino)phenyl]-N-[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]-2-(4-phenyl-1H-1,2,3-triazol-1-yl)acetamide | - |
Severe acute respiratory syndrome-related coronavirus | |
N-[4-(acetylamino)phenyl]-N-[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]-2-[4-(trimethylsilyl)-1H-1,2,3-triazol-1-yl]acetamide | - |
Severe acute respiratory syndrome-related coronavirus | |
N-[4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl]-2,2-dimethylpropanamide | - |
Severe acute respiratory syndrome-related coronavirus | |
N-[4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl]-2-methylpropanamide | - |
Severe acute respiratory syndrome-related coronavirus | |
N-[4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl]-3-methoxypropanamide | - |
Severe acute respiratory syndrome-related coronavirus | |
N-[4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl]benzamide | - |
Severe acute respiratory syndrome-related coronavirus | |
N-[4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl]cyclobutanecarboxamide | - |
Severe acute respiratory syndrome-related coronavirus | |
N-[4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl]cyclohexanecarboxamide | - |
Severe acute respiratory syndrome-related coronavirus | |
N-[4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl]cyclopropanecarboxamide | - |
Severe acute respiratory syndrome-related coronavirus | |
N-[4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl]propanamide | - |
Severe acute respiratory syndrome-related coronavirus |
Organism | UniProt | Comment | Textmining |
---|---|---|---|
Severe acute respiratory syndrome-related coronavirus | - |
SARS-CoV | - |
Synonyms | Comment | Organism |
---|---|---|
SARS-CoV 3CLpro | - |
Severe acute respiratory syndrome-related coronavirus |
severe acute respiratory syndrome coronavirus 3CLpro | - |
Severe acute respiratory syndrome-related coronavirus |
Ki Value [mM] | Ki Value maximum [mM] | Inhibitor | Comment | Organism | Structure |
---|---|---|---|---|---|
0.0111 | - |
4-[(1H-benzotriazol-1-yloxy)carbonyl]-N,N-diethylaniline | pH and temperature not specified in the publication | Severe acute respiratory syndrome-related coronavirus |
IC50 Value | IC50 Value Maximum | Comment | Organism | Inhibitor | Structure |
---|---|---|---|---|---|
0.00003 | - |
pH and temperature not specified in the publication | Severe acute respiratory syndrome-related coronavirus | 5-chloropyridin-3-yl 1H-indole-4-carboxylate | |
0.000051 | - |
pH and temperature not specified in the publication | Severe acute respiratory syndrome-related coronavirus | 2-(1H-benzotriazol-1-yl)-N-(biphenyl-4-yl)-N-(thiophen-3-ylmethyl)acetamide | |
0.0005 | - |
pH and temperature not specified in the publication | Severe acute respiratory syndrome-related coronavirus | 5-bromopyridin-3-yl thiophene-2-carboxylate | |
0.0007 | - |
pH and temperature not specified in the publication | Severe acute respiratory syndrome-related coronavirus | N-[4-(2-acetylpyridin-3-yl)phenyl]-2-(1H-benzotriazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide | |
0.00097 | - |
pH and temperature not specified in the publication | Severe acute respiratory syndrome-related coronavirus | 2-(1H-benzotriazol-1-yl)-N-[4-(pyridin-3-yl)phenyl]-N-(thiophen-3-ylmethyl)acetamide | |
0.0015 | - |
pH and temperature not specified in the publication | Severe acute respiratory syndrome-related coronavirus | N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide | |
0.0015 | - |
pH and temperature not specified in the publication | Severe acute respiratory syndrome-related coronavirus | 2-(1H-benzotriazol-1-yl)-N-[4-(benzylamino)phenyl]-N-(thiophen-3-ylmethyl)acetamide | |
0.002 | - |
pH and temperature not specified in the publication | Severe acute respiratory syndrome-related coronavirus | 2-(1H-benzotriazol-1-yl)-N-[4-(pyridin-4-yl)phenyl]-N-(thiophen-3-ylmethyl)acetamide | |
0.0021 | - |
pH and temperature not specified in the publication | Severe acute respiratory syndrome-related coronavirus | 2-(1H-benzotriazol-1-yl)-N-[4-(methylamino)phenyl]-N-(thiophen-3-ylmethyl)acetamide | |
0.0029 | - |
pH and temperature not specified in the publication | Severe acute respiratory syndrome-related coronavirus | N-[4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl]propanamide | |
0.0034 | - |
pH and temperature not specified in the publication | Severe acute respiratory syndrome-related coronavirus | N-[4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl]-3-methoxypropanamide | |
0.0036 | - |
pH and temperature not specified in the publication | Severe acute respiratory syndrome-related coronavirus | N-[4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl]-2-methylpropanamide | |
0.0038 | - |
pH and temperature not specified in the publication | Severe acute respiratory syndrome-related coronavirus | N-(4-[(1H-benzotriazol-1-ylacetyl)[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]amino]phenyl)cyclobutanecarboxamide | |
0.0041 | - |
pH and temperature not specified in the publication | Severe acute respiratory syndrome-related coronavirus | N-(4-[(1H-benzotriazol-1-ylacetyl)[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]amino]phenyl)-2-methylpropanamide | |
0.0041 | - |
pH and temperature not specified in the publication | Severe acute respiratory syndrome-related coronavirus | N-[4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl]cyclopropanecarboxamide | |
0.005 | - |
pH and temperature not specified in the publication | Severe acute respiratory syndrome-related coronavirus | (2E)-N-[2-[4-(dimethylamino)butyl]phenyl]-3-phenylprop-2-enamide | |
0.0062 | - |
pH and temperature not specified in the publication | Severe acute respiratory syndrome-related coronavirus | N-[4-(acetylamino)phenyl]-2-(1H-benzotriazol-1-yl)-N-[(1R)-2-[(2-methylbutan-2-yl)amino]-1-(1-methyl-1H-pyrrol-3-yl)-2-oxoethyl]acetamide | |
0.0069 | - |
pH and temperature not specified in the publication | Severe acute respiratory syndrome-related coronavirus | N-(4-[(1H-benzotriazol-1-ylacetyl)[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]amino]phenyl)propanamide | |
0.0077 | - |
pH and temperature not specified in the publication | Severe acute respiratory syndrome-related coronavirus | N-[4-(acetylamino)phenyl]-2-(1H-benzotriazol-1-yl)-N-[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]acetamide | |
0.0081 | - |
pH and temperature not specified in the publication | Severe acute respiratory syndrome-related coronavirus | N-[4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl]cyclobutanecarboxamide | |
0.0091 | - |
pH and temperature not specified in the publication | Severe acute respiratory syndrome-related coronavirus | N-(4-[(1H-benzotriazol-1-ylacetyl)[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]amino]phenyl)cyclopropanecarboxamide | |
0.0103 | - |
pH and temperature not specified in the publication | Severe acute respiratory syndrome-related coronavirus | 2-methylpropyl [4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl]carbamate | |
0.011 | - |
pH and temperature not specified in the publication | Severe acute respiratory syndrome-related coronavirus | N-[4-(acetylamino)phenyl]-N-[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]-2-(4-phenyl-1H-1,2,3-triazol-1-yl)acetamide | |
0.0125 | - |
pH and temperature not specified in the publication | Severe acute respiratory syndrome-related coronavirus | N-[4-(2-acetylpyrimidin-5-yl)phenyl]-2-(1H-benzotriazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide | |
0.013 | - |
pH and temperature not specified in the publication | Severe acute respiratory syndrome-related coronavirus | 2-(5-bromopyridin-3-yl)-1-[5-(4-chlorophenyl)furan-2-yl]ethanone | |
0.0133 | - |
pH and temperature not specified in the publication | Severe acute respiratory syndrome-related coronavirus | N-[4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl]-2,2-dimethylpropanamide | |
0.02 | - |
pH and temperature not specified in the publication | Severe acute respiratory syndrome-related coronavirus | N-(4-aminophenyl)-2-(1H-benzotriazol-1-yl)-N-[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]acetamide | |
0.0221 | - |
pH and temperature not specified in the publication | Severe acute respiratory syndrome-related coronavirus | N-[4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl]cyclohexanecarboxamide | |
0.0225 | - |
pH and temperature not specified in the publication | Severe acute respiratory syndrome-related coronavirus | N-(4-[(1H-benzotriazol-1-ylacetyl)[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]amino]phenyl)-2,2-dimethylpropanamide | |
0.0253 | - |
pH and temperature not specified in the publication | Severe acute respiratory syndrome-related coronavirus | 2-(1H-benzotriazol-1-yl)-N-[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]-N-[4-[(methylsulfonyl)amino]phenyl]acetamide | |
0.026 | - |
pH and temperature not specified in the publication | Severe acute respiratory syndrome-related coronavirus | N-(4-[(1H-benzotriazol-1-ylacetyl)[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]amino]phenyl)-1,2-oxazole-5-carboxamide |